ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate

C21H17ClFN3O3 — CID 6025707

IUPACethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C21H17ClFN3O3/c1-2-29-21(28)16-13-24-26(14-7-4-3-5-8-14)20(16)25-19(27)12-11-15-17(22)9-6-10-18(15)23/h3-13H,2H2,1H3,(H,25,27)/b12-11+
InChIKeyOWUSYLWFSORSSH-VAWYXSNFSA-N
MW413.84 g/mol
LogP4.49
Rot. Bonds6

About ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 6025707) has the molecular formula C21H17ClFN3O3 and a molecular weight of 413.84 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID6025707
Molecular FormulaC21H17ClFN3O3
Molecular Weight413.84 g/mol
Exact Mass413.09
IUPAC Nameethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C21H17ClFN3O3/c1-2-29-21(28)16-13-24-26(14-7-4-3-5-8-14)20(16)25-19(27)12-11-15-17(22)9-6-10-18(15)23/h3-13H,2H2,1H3,(H,25,27)/b12-11+
InChIKeyOWUSYLWFSORSSH-VAWYXSNFSA-N
XLogP4.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate (CID 6025707) is ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is OWUSYLWFSORSSH-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17ClFN3O3/c1-2-29-21(28)16-13-24-26(14-7-4-3-5-8-14)20(16)25-19(27)12-11-15-17(22)9-6-10-18(15)23/h3-13H,2H2,1H3,(H,25,27)/b12-11+.
What are the key properties of ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 413.84 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 6025707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).